[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium

C31H26Cl4N3O4+ — CID 20726690

IUPAC[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium
SMILESCCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)n(C)c5cc(=[N+](C)C)ccc5c4oc3cc21
InChIInChI=1S/C31H25Cl4N3O4/c1-5-38-10-6-7-14-11-17-20(13-18(14)38)42-29-16-9-8-15(36(2)3)12-19(16)37(4)30(39)24(29)21(17)22-23(31(40)41)26(33)28(35)27(34)25(22)32/h8-9,11-13H,5-7,10H2,1-4H3/p+1
InChIKeyFEHRTRAZMGLPII-UHFFFAOYSA-O
MW646.38 g/mol
LogP7.22
Rot. Bonds3

About [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium

[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium (PubChem CID 20726690) has the molecular formula C31H26Cl4N3O4+ and a molecular weight of 646.38 g/mol. Its IUPAC name is [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium
PubChem CID20726690
Molecular FormulaC31H26Cl4N3O4+
Molecular Weight646.38 g/mol
Exact Mass644.07
IUPAC Name[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium
SMILESCCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)n(C)c5cc(=[N+](C)C)ccc5c4oc3cc21
InChIInChI=1S/C31H25Cl4N3O4/c1-5-38-10-6-7-14-11-17-20(13-18(14)38)42-29-16-9-8-15(36(2)3)12-19(16)37(4)30(39)24(29)21(17)22-23(31(40)41)26(33)28(35)27(34)25(22)32/h8-9,11-13H,5-7,10H2,1-4H3/p+1
InChIKeyFEHRTRAZMGLPII-UHFFFAOYSA-O
XLogP7.22
TPSA78.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.38
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium?
The IUPAC name of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium (CID 20726690) is [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium.
What is the SMILES notation for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium?
The canonical SMILES for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium is CCN1CCCc2cc3c(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c4c(=O)n(C)c5cc(=[N+](C)C)ccc5c4oc3cc21.
What is the InChIKey of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium?
The InChIKey is FEHRTRAZMGLPII-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H25Cl4N3O4/c1-5-38-10-6-7-14-11-17-20(13-18(14)38)42-29-16-9-8-15(36(2)3)12-19(16)37(4)30(39)24(29)21(17)22-23(31(40)41)26(33)28(35)27(34)25(22)32/h8-9,11-13H,5-7,10H2,1-4H3/p+1.
What are the key properties of [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium?
[13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium has a molecular weight of 646.38 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-carboxy-3,4,5,6-tetrachlorophenyl)-20-ethyl-10-methyl-11-oxo-2-oxa-10,20-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,5,8,12,15,21-heptaen-7-ylidene]-dimethylazanium is sourced from PubChem (CID 20726690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).